(2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid

C23H42N4O5S — CID 59187319

IUPAC(2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2
InChIInChI=1S/C23H42N4O5S/c1-22(2)16-10-11-23(22,3)19(14-16)25-20(28)18(13-15-7-6-8-15)27-33(31,32)26-17(21(29)30)9-4-5-12-24/h15-19,26-27H,4-14,24H2,1-3H3,(H,25,28)(H,29,30)/t16-,17+,18+,19+,23+/m1/s1
InChIKeyXCBZCAGPFKZFDD-KYGACCNGSA-N
MW486.68 g/mol
LogP1.88
Rot. Bonds13

About (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid (PubChem CID 59187319) has the molecular formula C23H42N4O5S and a molecular weight of 486.68 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
PubChem CID59187319
Molecular FormulaC23H42N4O5S
Molecular Weight486.68 g/mol
Exact Mass486.29
IUPAC Name(2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2
InChIInChI=1S/C23H42N4O5S/c1-22(2)16-10-11-23(22,3)19(14-16)25-20(28)18(13-15-7-6-8-15)27-33(31,32)26-17(21(29)30)9-4-5-12-24/h15-19,26-27H,4-14,24H2,1-3H3,(H,25,28)(H,29,30)/t16-,17+,18+,19+,23+/m1/s1
InChIKeyXCBZCAGPFKZFDD-KYGACCNGSA-N
XLogP1.88
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid (CID 59187319) is (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@H](CC1CCC1)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O)C2.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
The InChIKey is XCBZCAGPFKZFDD-KYGACCNGSA-N. The full InChI is InChI=1S/C23H42N4O5S/c1-22(2)16-10-11-23(22,3)19(14-16)25-20(28)18(13-15-7-6-8-15)27-33(31,32)26-17(21(29)30)9-4-5-12-24/h15-19,26-27H,4-14,24H2,1-3H3,(H,25,28)(H,29,30)/t16-,17+,18+,19+,23+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid has a molecular weight of 486.68 g/mol, XLogP of 1.88, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-3-cyclobutyl-1-oxo-1-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid is sourced from PubChem (CID 59187319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).